RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135909
RefMet name	Indoleacetic acid
Systematic name	2-(1H-indol-3-yl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	175.063329 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H9NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37131 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey	SEOVTRFCIGRIMH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1ccc2c(c1)c(CC(=O)O)c[nH]2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Indoleacetic acids
Distribution of Indoleacetic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Indoleacetic acid
External Links
Pubchem CID	802
ChEBI ID	16411
KEGG ID	C00954
HMDB ID	HMDB0000197
Chemspider ID	780
MetaCyc ID	INDOLE_ACETATE_AUXIN
EPA CompTox	DTXCID70738
PhytoHub DB	PHUB002946
Spectral data for Indoleacetic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Indoleacetic acid

Rxn ID	KEGG Reaction	Enzyme
R02678	Indole-3-acetaldehyde + NAD+ + H2O <=> Indole-3-acetate + NADH + H+	Indole-3-acetaldehyde:NAD+ oxidoreductase
R02681	Indole-3-acetaldehyde + Oxygen + H2O <=> Indole-3-acetate + Hydrogen peroxide	indole-3-acetaldehyde:oxygen oxidoreductase

Table of KEGG human pathways containing Indoleacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00380	Tryptophan metabolism	1
hsa01100	Metabolic pathways	1